(2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide

C40H66N6O8 — CID 153311302

IUPAC(2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide
SMILESC[C@H]1CN(C)C(=O)C[C@H](CCCCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C1
InChIInChI=1S/C40H66N6O8/c1-23-20-40(5,52)36(54-39-35(49)32(45(6)7)17-24(2)53-39)25(3)34(48)26(4)37(50)44-28(19-33(47)46(8)22-23)13-11-12-16-42-38(51)30(41)18-27-21-43-31-15-10-9-14-29(27)31/h9-10,14-15,21,23-26,28,30,32,34-36,39,43,48-49,52H,11-13,16-20,22,41H2,1-8H3,(H,42,51)(H,44,50)/t23-,24-,25+,26-,28+,30+,32+,34+,35-,36-,39+,40-/m1/s1
InChIKeyNCGZLYBQPNCXJC-WQYVQTRASA-N
MW759.00 g/mol
LogP1.89
Rot. Bonds11

About (2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide

(2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 153311302) has the molecular formula C40H66N6O8 and a molecular weight of 759.00 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide
PubChem CID153311302
Molecular FormulaC40H66N6O8
Molecular Weight759.00 g/mol
Exact Mass758.49
IUPAC Name(2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide
SMILESC[C@H]1CN(C)C(=O)C[C@H](CCCCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C1
InChIInChI=1S/C40H66N6O8/c1-23-20-40(5,52)36(54-39-35(49)32(45(6)7)17-24(2)53-39)25(3)34(48)26(4)37(50)44-28(19-33(47)46(8)22-23)13-11-12-16-42-38(51)30(41)18-27-21-43-31-15-10-9-14-29(27)31/h9-10,14-15,21,23-26,28,30,32,34-36,39,43,48-49,52H,11-13,16-20,22,41H2,1-8H3,(H,42,51)(H,44,50)/t23-,24-,25+,26-,28+,30+,32+,34+,35-,36-,39+,40-/m1/s1
InChIKeyNCGZLYBQPNCXJC-WQYVQTRASA-N
XLogP1.89
TPSA202.71 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.00
LogP ≤ 51.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide with MolForge

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Related Compounds

(6R,7S,8S,9R,10R,12R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-1,6,8,10,12-pentamethyl-1,4-diazacyclotridecane-2,5-dione
CID 153311374
N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-naphthalen-1-ylacetamide
CID 89194884
(4R,7R,8S,9S,10R,11R,13R)-4-[(4-bromophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione
CID 153311364
(2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide
CID 166630347
(2S)-3-(2-chlorophenyl)-N-[4-[[(4R,7R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-2,6,10-trioxo-7-propan-2-yl-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide
CID 166629998
(2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 58699827
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
(2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 89194873
11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 175690854
(2S)-2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 103827664
(7R,8S,9S,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-[(2R,4R,6S)-5-[(dimethylamino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-hydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione
CID 156560850
1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylurea
CID 71590714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide (CID 153311302) is (2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide is C[C@H]1CN(C)C(=O)C[C@H](CCCCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C1.
What is the InChIKey of (2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is NCGZLYBQPNCXJC-WQYVQTRASA-N. The full InChI is InChI=1S/C40H66N6O8/c1-23-20-40(5,52)36(54-39-35(49)32(45(6)7)17-24(2)53-39)25(3)34(48)26(4)37(50)44-28(19-33(47)46(8)22-23)13-11-12-16-42-38(51)30(41)18-27-21-43-31-15-10-9-14-29(27)31/h9-10,14-15,21,23-26,28,30,32,34-36,39,43,48-49,52H,11-13,16-20,22,41H2,1-8H3,(H,42,51)(H,44,50)/t23-,24-,25+,26-,28+,30+,32+,34+,35-,36-,39+,40-/m1/s1.
What are the key properties of (2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 759.00 g/mol, XLogP of 1.89, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 153311302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).